N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

C26H36F2N4O2S — CID 149357379

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4cc(C)c(OCC(F)F)nc4CC3)CC2)s1
InChIInChI=1S/C26H36F2N4O2S/c1-17-13-20-8-11-32(12-9-23(20)31-26(17)34-16-24(27)28)10-7-19-3-5-21(6-4-19)30-25(33)14-22-15-29-18(2)35-22/h13,15,19,21,24H,3-12,14,16H2,1-2H3,(H,30,33)
InChIKeyYHFJWUFDUIOAOW-UHFFFAOYSA-N
MW506.66 g/mol
LogP4.51
Rot. Bonds9

About N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (PubChem CID 149357379) has the molecular formula C26H36F2N4O2S and a molecular weight of 506.66 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
PubChem CID149357379
Molecular FormulaC26H36F2N4O2S
Molecular Weight506.66 g/mol
Exact Mass506.25
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4cc(C)c(OCC(F)F)nc4CC3)CC2)s1
InChIInChI=1S/C26H36F2N4O2S/c1-17-13-20-8-11-32(12-9-23(20)31-26(17)34-16-24(27)28)10-7-19-3-5-21(6-4-19)30-25(33)14-22-15-29-18(2)35-22/h13,15,19,21,24H,3-12,14,16H2,1-2H3,(H,30,33)
InChIKeyYHFJWUFDUIOAOW-UHFFFAOYSA-N
XLogP4.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (CID 149357379) is N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is Cc1ncc(CC(=O)NC2CCC(CCN3CCc4cc(C)c(OCC(F)F)nc4CC3)CC2)s1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The InChIKey is YHFJWUFDUIOAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O2S/c1-17-13-20-8-11-32(12-9-23(20)31-26(17)34-16-24(27)28)10-7-19-3-5-21(6-4-19)30-25(33)14-22-15-29-18(2)35-22/h13,15,19,21,24H,3-12,14,16H2,1-2H3,(H,30,33).
What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide has a molecular weight of 506.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 149357379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).